Electronic Structure: Basic Theory and Practical Methods

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Cambridge University Press, Apr 8, 2004 - Science - 624 pages
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The study of the electronic structure of materials is at a momentous stage, with the emergence of computational methods and theoretical approaches. Many properties of materials can now be determined directly from the fundamental equations for the electrons, providing insights into critical problems in physics, chemistry, and materials science. This book provides a unified exposition of the basic theory and methods of electronic structure, together with instructive examples of practical computational methods and real-world applications. Appropriate for both graduate students and practising scientists, this book describes the approach most widely used today, density functional theory, with emphasis upon understanding the ideas, practical methods and limitations. Many references are provided to original papers, pertinent reviews, and widely available books. Included in each chapter is a short list of the most relevant references and a set of exercises that reveal salient points and challenge the reader.
 

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Contents

Overview and background topics
1
Overview
11
Theoretical background
52
Periodic solids and electron bands
73
Uniform electron gas and simple metals
100
Density functional theory
119
The KohnSham ansatz
135
Functional s for exchange and correlation
152
Wannier functions
418
Polarization localization and Berrys phases
434
Locality and linear scaling ON methods
450
Where to find more
475
Basic definitions and variational equations
476
Appendix E Dielectric functions and optical properties
492
Smeared nuclei or ions
505
Surface and interface dipoles
507

Solving KohnSham equations
172
Important preliminaries on atoms
187
Pseudopotentials
204
the three
233
full calculations
254
tightbinding
272
full calculations
298
APW KKR MTO
313
linear methods
345
Predicting properties of matter from electronic
369
phonons magnons
387
Excitation spectra and optical properties
406
Stress from twobody pairwise forces
514
Energy density
520
Alternative force expressions
529
Appendix J Scattering and phase shifts
536
Chebyshev polynomials
542
Iterative methods in electronic structure
553
K Exponential projection in imaginary time
564
Appendix N Code for empirical pseudopotential and tightbinding
570
References
576
Index
618
Copyright

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Page 602 - VR Saunders, R. Dovesi, C. Roetti, M. Causa, NM Harrison, R. Orlando, CM Zicovich-Wilson, CRYSTAL98, User's Manual, University of Torino, Torino, 1998.

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About the author (2004)

Richard Martin is Professor of Physics at the University of Illinois at Urbana-Champaign. He is a recipient of the Alexander von Humboldt Senior Scientist Award, and is a fellow of the American Physical Society (APS) and the American Association for the Advancement of Science. He has served on several editorial boards of the APS, including Physical Review and Physical Review Letters, and Reviews of Modern Physics where he was associate editor for condensed matter theory.

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